1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3-chlorophenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3-chlorophenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3-chlorophenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3-chlorophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3-chlorophenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3-chlorophenyl)methyl]isonipecotic acid Formula: C21H23BrClNO4 MolecularWeight: 468.76862

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=CC(=CC=C2)Cl)N3CCC(CC3)C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=CC(=CC=C2)Cl)N3CCC(CC3)C(=O)O)Br)OC

InChI

InChI=1S/C21H23BrClNO4/c1-27-18-11-16(17(22)12-19(18)28-2)20(14-4-3-5-15(23)10-14)24-8-6-13(7-9-24)21(25)26/h3-5,10-13,20H,6-9H2,1-2H3,(H,25,26)